#------------------------------------------------------------------------------
#$Date: 2020-06-25 04:43:42 +0300 (Thu, 25 Jun 2020) $
#$Revision: 253431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240777.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7240777
loop_
_publ_author_name
'Andreev, Grigory'
'Budantseva, Nina'
'Levtsova, Anastasiya'
_publ_section_title
;
 Variability of structural motifs in the crystal structure of U(VI)
 complexes with p-methoxybenzoic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00681E
_journal_year                    2020
_chemical_formula_sum            'C16 H16 O9 U'
_chemical_formula_weight         590.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.187(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7076(4)
_cell_length_b                   26.0229(9)
_cell_length_c                   11.0787(4)
_cell_measurement_reflns_used    6506
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.74
_cell_volume                     3605.8(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41132
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.565
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    9.049
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         10513
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7312
_reflns_number_total             10513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00681e2.cif
_cod_data_source_block           u
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__exptl_absorpt_coefficient_mu' was replaced with
'_exptl_absorpt_coefficient_mu'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240777
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.44186(2) 0.22380(2) 0.73745(2) 0.02672(6) Uani 1 1 d . . . . .
U2 U 0.98907(2) 0.02299(2) 0.26851(2) 0.02762(6) Uani 1 1 d . . . . .
O9 O 0.3597(3) 0.28697(16) 0.8511(3) 0.0345(9) Uani 1 1 d D . . . .
H34 H 0.406(3) 0.300(2) 0.918(3) 0.045(19) Uiso 1 1 d D . . . .
H33 H 0.291(2) 0.284(2) 0.867(5) 0.035(17) Uiso 1 1 d D . . . .
O13 O 1.0229(3) 0.06544(15) 0.0805(3) 0.0382(10) Uani 1 1 d . . . . .
O10 O 1.1165(3) 0.04169(15) 0.3432(3) 0.0368(9) Uani 1 1 d . . . . .
O14 O 1.1583(3) 0.28330(15) -0.0946(4) 0.0463(11) Uani 1 1 d . . . . .
O7 O 0.5333(3) 0.14203(15) 0.7197(3) 0.0429(11) Uani 1 1 d . . . . .
O5 O 0.2818(4) 0.52358(16) 0.6031(4) 0.0490(11) Uani 1 1 d . . . . .
O18 O 1.0738(4) -0.03559(16) 0.1430(4) 0.0386(10) Uani 1 1 d D . . . .
H36 H 1.144(2) -0.030(3) 0.133(6) 0.11(3) Uiso 1 1 d D . . . .
H35 H 1.037(4) -0.050(2) 0.068(3) 0.049(19) Uiso 1 1 d D . . . .
O16 O 0.9112(3) 0.05761(15) 0.4222(4) 0.0394(10) Uani 1 1 d . . . . .
O12 O 0.9592(3) 0.11354(15) 0.2113(4) 0.0414(10) Uani 1 1 d . . . . .
O15 O 1.0068(3) -0.05069(15) 0.3864(4) 0.0419(10) Uani 1 1 d . . . . .
O3 O 0.4551(3) 0.18711(16) 0.9294(3) 0.0418(10) Uani 1 1 d . . . . .
O1 O 0.3162(3) 0.19567(16) 0.6956(4) 0.0435(10) Uani 1 1 d . . . . .
O2 O 0.5654(3) 0.25413(17) 0.7833(4) 0.0446(11) Uani 1 1 d . . . . .
O11 O 0.8648(3) 0.00210(16) 0.1889(4) 0.0456(11) Uani 1 1 d . . . . .
O17 O 1.2301(4) -0.26265(18) 0.3397(5) 0.0593(14) Uani 1 1 d . . . . .
O6 O 0.4920(3) 0.18751(16) 0.5531(3) 0.0423(11) Uani 1 1 d . . . . .
O8 O 0.6541(4) -0.01258(18) 0.3199(4) 0.0580(13) Uani 1 1 d . . . . .
O4 O 0.3947(4) 0.28763(15) 0.5938(4) 0.0452(11) Uani 1 1 d . . . . .
C4 C 0.3173(4) 0.4758(2) 0.5768(5) 0.0337(13) Uani 1 1 d . . . . .
C2 C 0.3335(5) 0.3883(2) 0.6425(5) 0.0366(14) Uani 1 1 d . . . . .
H2B H 0.323159 0.362961 0.698435 0.044 Uiso 1 1 calc R U . . .
C28 C 1.1969(5) -0.2167(2) 0.3800(6) 0.0432(16) Uani 1 1 d . . . . .
C1 C 0.3820(4) 0.3758(2) 0.5427(4) 0.0258(11) Uani 1 1 d . . . . .
C5 C 0.3646(5) 0.4642(2) 0.4772(5) 0.0406(15) Uani 1 1 d . . . . .
H5A H 0.375173 0.489744 0.421876 0.049 Uiso 1 1 calc R U . . .
C25 C 1.1146(4) -0.1234(2) 0.4392(5) 0.0308(12) Uani 1 1 d . . . . .
C3 C 0.3011(5) 0.4376(2) 0.6586(5) 0.0411(15) Uani 1 1 d . . . . .
H3B H 0.268009 0.445451 0.724792 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3960(5) 0.4147(2) 0.4603(5) 0.0357(14) Uani 1 1 d . . . . .
H6A H 0.427143 0.406928 0.392668 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4123(4) 0.3220(2) 0.5211(5) 0.0286(12) Uani 1 1 d . . . . .
C26 C 1.0972(5) -0.1412(2) 0.3182(6) 0.0453(16) Uani 1 1 d . . . . .
H26A H 1.057120 -0.121380 0.256839 0.054 Uiso 1 1 calc R U . . .
C17 C 1.0401(4) 0.1562(2) 0.0610(5) 0.0311(13) Uani 1 1 d . . . . .
C22 C 1.0992(5) 0.1518(2) -0.0340(5) 0.0366(14) Uani 1 1 d . . . . .
H22A H 1.113538 0.119464 -0.063115 0.044 Uiso 1 1 calc R U . . .
C31 C 1.0685(4) -0.0745(2) 0.4686(5) 0.0296(12) Uani 1 1 d . . . . .
C18 C 1.0197(5) 0.2045(2) 0.1027(5) 0.0386(15) Uani 1 1 d . . . . .
H18B H 0.980191 0.207760 0.165394 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0040(4) 0.1106(2) 0.1186(5) 0.0306(12) Uani 1 1 d . . . . .
C12 C 0.6285(5) 0.0248(2) 0.3951(6) 0.0413(15) Uani 1 1 d . . . . .
C30 C 1.1746(5) -0.1531(2) 0.5280(6) 0.0420(15) Uani 1 1 d . . . . .
H30A H 1.187361 -0.141580 0.608775 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5282(5) 0.1454(2) 0.6048(5) 0.0359(14) Uani 1 1 d . . . . .
C21 C 1.1358(5) 0.1947(2) -0.0841(5) 0.0378(14) Uani 1 1 d . . . . .
H21A H 1.173747 0.191513 -0.148197 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5653(5) 0.1046(2) 0.5326(5) 0.0346(14) Uani 1 1 d . . . . .
C14 C 0.6112(5) 0.0604(2) 0.5889(6) 0.0445(16) Uani 1 1 d . . . . .
H14A H 0.620557 0.057714 0.673857 0.053 Uiso 1 1 calc R U . . .
C20 C 1.1170(5) 0.2426(2) -0.0406(6) 0.0386(15) Uani 1 1 d . . . . .
C27 C 1.1380(6) -0.1871(2) 0.2884(6) 0.0510(18) Uani 1 1 d . . . . .
H27A H 1.126387 -0.198348 0.207456 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6435(5) 0.0203(3) 0.5219(6) 0.0484(17) Uani 1 1 d . . . . .
H13A H 0.674446 -0.009068 0.560970 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5837(6) 0.0683(3) 0.3396(6) 0.0552(19) Uani 1 1 d . . . . .
H11B H 0.573545 0.070668 0.254528 0.066 Uiso 1 1 calc R U . . .
C29 C 1.2168(5) -0.1999(3) 0.5000(7) 0.0499(17) Uani 1 1 d . . . . .
H29A H 1.257653 -0.219612 0.561024 0.060 Uiso 1 1 calc R U . . .
C19 C 1.0574(5) 0.2484(2) 0.0522(6) 0.0414(15) Uani 1 1 d . . . . .
H19A H 1.042989 0.280941 0.080115 0.050 Uiso 1 1 calc R U . . .
C24 C 1.1337(6) 0.3349(2) -0.0616(7) 0.0557(19) Uani 1 1 d . . . . .
H24A H 1.168493 0.358921 -0.107204 0.084 Uiso 1 1 calc R U . . .
H24B H 1.057738 0.340112 -0.080306 0.084 Uiso 1 1 calc R U . . .
H24C H 1.158307 0.339962 0.024549 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5537(5) 0.1079(3) 0.4043(6) 0.0482(17) Uani 1 1 d . . . . .
H10B H 0.525256 0.137452 0.364016 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3079(6) 0.5664(2) 0.5307(7) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.278675 0.597427 0.557999 0.098 Uiso 1 1 calc R U . . .
H8B H 0.384204 0.569578 0.540027 0.098 Uiso 1 1 calc R U . . .
H8C H 0.278261 0.560613 0.445907 0.098 Uiso 1 1 calc R U . . .
C16 C 0.7111(6) -0.0562(2) 0.3737(6) 0.056(2) Uani 1 1 d . . . . .
H16B H 0.723732 -0.079345 0.310262 0.084 Uiso 1 1 calc R U . . .
H16C H 0.778280 -0.045454 0.420795 0.084 Uiso 1 1 calc R U . . .
H16D H 0.669886 -0.073340 0.426338 0.084 Uiso 1 1 calc R U . . .
C32 C 1.2911(7) -0.2951(3) 0.4264(8) 0.083(3) Uani 1 1 d . . . . .
H32A H 1.309108 -0.325832 0.386568 0.124 Uiso 1 1 calc R U . . .
H32B H 1.355483 -0.277758 0.463289 0.124 Uiso 1 1 calc R U . . .
H32C H 1.250463 -0.303952 0.488682 0.124 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 177.37(19) . . ?
O1 U1 O4 90.28(18) . . ?
O2 U1 O4 89.18(19) . . ?
O1 U1 O3 89.15(17) . . ?
O2 U1 O3 90.22(17) . . ?
O4 U1 O3 154.32(14) . . ?
O1 U1 O9 87.95(17) . . ?
O2 U1 O9 89.42(17) . . ?
O4 U1 O9 77.66(13) . . ?
O3 U1 O9 76.65(14) . . ?
O1 U1 O6 88.72(17) . . ?
O2 U1 O6 93.67(17) . . ?
O4 U1 O6 76.99(13) . . ?
O3 U1 O6 128.65(14) . . ?
O9 U1 O6 154.42(13) . . ?
O1 U1 O7 92.25(17) . . ?
O2 U1 O7 90.07(18) . . ?
O4 U1 O7 129.78(13) . . ?
O3 U1 O7 75.90(13) . . ?
O9 U1 O7 152.55(13) . . ?
O6 U1 O7 52.95(12) . . ?
O1 U1 C15 88.91(18) . . ?
O2 U1 C15 93.72(19) . . ?
O4 U1 C15 103.69(15) . . ?
O3 U1 C15 101.97(15) . . ?
O9 U1 C15 176.59(16) . . ?
O6 U1 C15 26.70(14) . . ?
O7 U1 C15 26.35(14) . . ?
O10 U2 O11 176.99(18) . . ?
O10 U2 O16 91.37(16) . . ?
O11 U2 O16 91.53(18) . . ?
O10 U2 O15 88.49(17) . . ?
O11 U2 O15 90.93(18) . . ?
O16 U2 O15 85.31(14) . . ?
O10 U2 O18 88.79(16) . . ?
O11 U2 O18 88.20(18) . . ?
O16 U2 O18 163.44(14) . . ?
O15 U2 O18 78.14(14) . . ?
O10 U2 O12 86.72(17) . . ?
O11 U2 O12 94.80(17) . . ?
O16 U2 O12 75.39(13) . . ?
O15 U2 O12 159.98(13) . . ?
O18 U2 O12 121.14(13) . . ?
O10 U2 O13 89.45(15) . . ?
O11 U2 O13 89.42(17) . . ?
O16 U2 O13 127.82(13) . . ?
O15 U2 O13 146.85(14) . . ?
O18 U2 O13 68.74(13) . . ?
O12 U2 O13 52.57(12) . . ?
O10 U2 C23 84.37(17) . . ?
O11 U2 C23 95.85(18) . . ?
O16 U2 C23 101.54(15) . . ?
O15 U2 C23 170.19(15) . . ?
O18 U2 C23 94.95(15) . . ?
O12 U2 C23 26.21(13) . . ?
O13 U2 C23 26.79(13) . . ?
C23 O13 U2 93.6(3) . . ?
C20 O14 C24 119.6(5) . . ?
C15 O7 U1 94.5(3) . . ?
C4 O5 C8 117.6(5) . . ?
C31 O16 U2 143.1(4) 3_756 . ?
C23 O12 U2 94.6(3) . . ?
C31 O15 U2 143.8(4) . . ?
C7 O3 U1 148.3(4) 4_566 . ?
C28 O17 C32 117.8(6) . . ?
C15 O6 U1 94.8(3) . . ?
C12 O8 C16 118.4(5) . . ?
C7 O4 U1 155.0(4) . . ?
O5 C4 C5 125.1(5) . . ?
O5 C4 C3 114.7(5) . . ?
C5 C4 C3 120.2(5) . . ?
C3 C2 C1 120.5(5) . . ?
O17 C28 C29 125.2(6) . . ?
O17 C28 C27 113.8(6) . . ?
C29 C28 C27 121.0(6) . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 C7 120.9(5) . . ?
C2 C1 C7 120.8(5) . . ?
C6 C5 C4 119.5(6) . . ?
C30 C25 C26 118.3(5) . . ?
C30 C25 C31 121.6(5) . . ?
C26 C25 C31 120.0(5) . . ?
C2 C3 C4 120.3(5) . . ?
C5 C6 C1 121.3(5) . . ?
O4 C7 O3 122.5(5) . 4_565 ?
O4 C7 C1 119.4(4) . . ?
O3 C7 C1 118.2(5) 4_565 . ?
C27 C26 C25 121.3(6) . . ?
C18 C17 C22 118.9(5) . . ?
C18 C17 C23 120.1(5) . . ?
C22 C17 C23 121.0(5) . . ?
C21 C22 C17 120.3(5) . . ?
O15 C31 O16 121.0(5) . 3_756 ?
O15 C31 C25 119.5(5) . . ?
O16 C31 C25 119.5(5) 3_756 . ?
C17 C18 C19 121.0(5) . . ?
O12 C23 O13 117.4(5) . . ?
O12 C23 C17 122.0(5) . . ?
O13 C23 C17 120.5(5) . . ?
O12 C23 U2 59.1(3) . . ?
O13 C23 U2 59.7(3) . . ?
C17 C23 U2 164.8(4) . . ?
O8 C12 C11 116.4(6) . . ?
O8 C12 C13 123.6(6) . . ?
C11 C12 C13 120.0(6) . . ?
C25 C30 C29 121.5(6) . . ?
O7 C15 O6 117.3(5) . . ?
O7 C15 C9 122.4(5) . . ?
O6 C15 C9 120.2(5) . . ?
O7 C15 U1 59.1(3) . . ?
O6 C15 U1 58.5(3) . . ?
C9 C15 U1 176.2(4) . . ?
C22 C21 C20 120.5(5) . . ?
C14 C9 C10 117.8(5) . . ?
C14 C9 C15 120.6(5) . . ?
C10 C9 C15 121.5(5) . . ?
C9 C14 C13 121.7(6) . . ?
O14 C20 C21 116.5(5) . . ?
O14 C20 C19 122.8(6) . . ?
C21 C20 C19 120.8(5) . . ?
C26 C27 C28 119.2(6) . . ?
C14 C13 C12 118.5(6) . . ?
C10 C11 C12 121.9(6) . . ?
C28 C29 C30 118.7(6) . . ?
C20 C19 C18 118.5(6) . . ?
C11 C10 C9 120.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.744(4) . ?
U1 O2 1.750(4) . ?
U1 O4 2.305(4) . ?
U1 O3 2.310(4) . ?
U1 O9 2.417(4) . ?
U1 O6 2.435(4) . ?
U1 O7 2.449(4) . ?
U1 C15 2.845(6) . ?
U2 O10 1.752(4) . ?
U2 O11 1.754(4) . ?
U2 O16 2.300(4) . ?
U2 O15 2.308(4) . ?
U2 O18 2.438(4) . ?
U2 O12 2.452(4) . ?
U2 O13 2.462(4) . ?
U2 C23 2.847(5) . ?
O13 C23 1.286(6) . ?
O14 C20 1.366(6) . ?
O14 C24 1.440(7) . ?
O7 C15 1.266(6) . ?
O5 C4 1.372(7) . ?
O5 C8 1.446(7) . ?
O16 C31 1.270(6) 3_756 ?
O12 C23 1.261(6) . ?
O15 C31 1.255(6) . ?
O3 C7 1.256(6) 4_566 ?
O17 C28 1.370(7) . ?
O17 C32 1.406(8) . ?
O6 C15 1.283(6) . ?
O8 C12 1.358(7) . ?
O8 C16 1.420(7) . ?
O4 C7 1.251(6) . ?
C4 C5 1.381(8) . ?
C4 C3 1.385(8) . ?
C2 C3 1.368(8) . ?
C2 C1 1.396(7) . ?
C28 C29 1.379(9) . ?
C28 C27 1.383(9) . ?
C1 C6 1.396(7) . ?
C1 C7 1.481(7) . ?
C5 C6 1.369(8) . ?
C25 C30 1.372(8) . ?
C25 C26 1.398(8) . ?
C25 C31 1.461(7) . ?
C26 C27 1.366(8) . ?
C17 C18 1.380(7) . ?
C17 C22 1.402(7) . ?
C17 C23 1.458(7) . ?
C22 C21 1.366(8) . ?
C18 C19 1.395(8) . ?
C12 C11 1.362(8) . ?
C12 C13 1.389(8) . ?
C30 C29 1.388(8) . ?
C15 C9 1.458(8) . ?
C21 C20 1.372(8) . ?
C9 C14 1.385(8) . ?
C9 C10 1.406(8) . ?
C14 C13 1.385(8) . ?
C20 C19 1.389(8) . ?
C11 C10 1.349(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H33 O14 0.922(19) 1.81(2) 2.733(6) 174(5) 1_456 yes
O9 H34 O6 0.921(19) 1.72(2) 2.635(6) 170(6) 4_566 yes
O18 H36 O5 0.94(2) 1.84(2) 2.773(6) 174(7) 4_665 yes
O18 H35 O13 0.951(19) 1.74(2) 2.678(6) 170(5) 3_755 yes
